Vibronic coupling constants in BEDT-TTF and C60

The results of a fullyab-initio determination of the vibronic coupling strengths in molecular and organic superconductors based on C₆₀ and BEDT-TTF are presented, with the vibrational and the electronic structure treated on an equal footing. We obtain accurate vibrational frequencies, and the corresponding coupling constants are obtained without parameters. We examine the implications of the coupling constants in relation to the molecular vibronic coupling theories of superconductivity in these materials. We find that for C ₆₀ ^3– the coupling to both the low- and high-frequency molecular modes are important. For the BEDT-TTF-based organic superconductors the effects of isotope substitution are also examined.     

Correction to: The influence of training level on manual fight in connection to performance,scan pattern,and task load

Cognition, Technology & Work - A correction to this paper has been published: https://doi.org/10.1007/s10111-021-00680-1     

Mechanisms of cracking and delamination within thick thermal barrier systems in aero-engines subject to calcium-magnesium-alumino-silicate (CMAS) penetration

An analysis has been conducted that characterizes the susceptibility to delamination of thermal barrier coated (TBC) hot-section aero-turbine components when penetrated by calcium-magnesium-alumino-silicate (CMAS). The assessment has been conducted on stationary components (especially shrouds) with relatively thick TBCs after removal from aero-engines. In those segments that experience the highest temperatures, the CMAS melts, penetrates to a depth about half the coating thickness, and infiltrates all open areas. Therein the TBC develops channel cracks and sub-surface delaminations, as well as spalls. Estimates of the residual stress gradients made on cross-sections (by using the Raman peak shift) indicate tension at the surface, becoming compressive below. By invoking mechanics relevant to the thermo-elastic stresses upon cooling, as well as the propagation of channel cracks and delaminations, a scenario has been presented that rationalizes these experimental findings. Self-consistent estimates of the stress and temperature gradients are presented as well as predictions of channel cracking and delamination upon cooling.     

Ab initio determination of electron-molecular vibration constants (em-v) in bis(ethylenedithio) tetrathiafulvalene (BEDT-TTF) and tetrathiafulvalene (TTF)

We present results from an ab initio density functional calculation of the electron-vibronic coupling strengths in neutral and charged bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) molecules. Results for tetrathiafulvalene (TTF) are also presented and compared with known experimental values as a measure of the accuracy of our calculation. We find that the highest occupied molecular orbital (HOMO) in ET couples strongly to modes involving the double-bonded carbon atoms as well as the sulfur atoms and that the contribution of the vibration modes involving the hydrogen atoms to the vibronic coupling is negligible. The implication of this result for the mechanism of superconductivity is discussed in the light of recent isotope effect experimental results.     

Vergleich von Verfahrenskonzepten zur Rauchgasreinigung bei der Rückstandsverbrennung

Comparison of process concepts for flue-gas clean-up in residue incineration. Depending on the residues being dealt with, industrial residue incinerators may produce flue gases having widely varying separation properties. This applies especially to particulate constituents. To determine unknown separation properties, to select suitable separation methods, and to predict the separating behaviour of the envisaged equipment, use can be made of pilot plants or very small test plants. Experiments have been carried out on two residue incinerators of different size using rotary-kiln technology in order to ascertain the suitability of various processes for separating particles from flue gases. For wet treatment a venturi scrubber and a scrubbing column were investigated, and for dry treatment the methods of electrostatic precipitation and cloth filtration. Various alternatives for dust separation have been derived from, and assessed on the basis of, the experimental results. Discussion of the experimental results shows that reliable prediction of the operating behaviour of industrial-scale units will require further basic investigations regarding dust separation and gas scrubbing. The task of enabling cleaned-gas values to be reliably predicted is beyond the development potential of individual manufacturers, individual operators, and individual university institutes. What is essential is the development of a joint concept under which the various tasks will be distributed and coordinated.     

Chymase gene locus is not associated with myocardial infarction and is not linked to heart size or blood pressure

The chymase gene is said to be important for the generation of angiotensin II in the heart and therefore is a candidate gene for heart disease. However, we were unable to find an association between allelic variants of the chymase gene and acute myocardial infarction or linkage between the chymase gene locus and heart size.